Tris[4-(dimethylamino)phenyl]methanol
CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)(c3ccc(cc3)N(C)C)O
InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3
QFVDKARCPMTZCS-UHFFFAOYSA-N
CSID:61365, http://www.chemspider.com/Chemical-Structure.61365.html (accessed 04:14, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.54 (Adapted Stein & Brown method) Melting Pt (deg C): 209.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-012 (Modified Grain method) Subcooled liquid VP: 3.15E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2265 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.943E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -12.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2376 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3618 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2683 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5326 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3453 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.2E-008 Pa (3.15E-010 mm Hg) Log Koa (Koawin est ): 17.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.4 Octanol/air (Koa) model: 8.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.7288 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.618E+004 Log Koc: 4.882 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.083 (BCF = 1210) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 5.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+011 hours (8.462E+009 days) Half-Life from Model Lake : 2.215E+012 hours (9.231E+010 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.24e-005 1.24 1000 Water 3.05 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 12.1 3.89e+004 0 Persistence Time: 9.24e+003 hr
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